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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2096911

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2096911 (TID: 104848), and it has 218 rows and 102 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

104 features

pXC50 (target)	numeric	80 unique values 0 missing
molecule_id (row identifier)	nominal	218 unique values 0 missing
FCFP4_1024b360	numeric	2 unique values 0 missing
FCFP4_1024b78	numeric	2 unique values 0 missing
FCFP4_1024b490	numeric	2 unique values 0 missing
FCFP4_1024b26	numeric	2 unique values 0 missing
FCFP4_1024b412	numeric	2 unique values 0 missing
FCFP4_1024b68	numeric	2 unique values 0 missing
FCFP4_1024b797	numeric	2 unique values 0 missing
FCFP4_1024b820	numeric	2 unique values 0 missing
FCFP4_1024b87	numeric	2 unique values 0 missing
FCFP4_1024b118	numeric	2 unique values 0 missing
FCFP4_1024b986	numeric	2 unique values 0 missing
FCFP4_1024b10	numeric	2 unique values 0 missing
FCFP4_1024b185	numeric	2 unique values 0 missing
FCFP4_1024b182	numeric	2 unique values 0 missing
FCFP4_1024b1010	numeric	2 unique values 0 missing
FCFP4_1024b300	numeric	2 unique values 0 missing
FCFP4_1024b634	numeric	2 unique values 0 missing
FCFP4_1024b574	numeric	2 unique values 0 missing
FCFP4_1024b698	numeric	2 unique values 0 missing
FCFP4_1024b884	numeric	2 unique values 0 missing
FCFP4_1024b133	numeric	2 unique values 0 missing
FCFP4_1024b937	numeric	2 unique values 0 missing
FCFP4_1024b376	numeric	2 unique values 0 missing
FCFP4_1024b888	numeric	2 unique values 0 missing
FCFP4_1024b630	numeric	2 unique values 0 missing
FCFP4_1024b466	numeric	2 unique values 0 missing
FCFP4_1024b187	numeric	2 unique values 0 missing
FCFP4_1024b714	numeric	2 unique values 0 missing
FCFP4_1024b256	numeric	2 unique values 0 missing
FCFP4_1024b983	numeric	2 unique values 0 missing
FCFP4_1024b65	numeric	2 unique values 0 missing
FCFP4_1024b676	numeric	2 unique values 0 missing
FCFP4_1024b668	numeric	2 unique values 0 missing
FCFP4_1024b644	numeric	2 unique values 0 missing
FCFP4_1024b37	numeric	2 unique values 0 missing
FCFP4_1024b240	numeric	2 unique values 0 missing
FCFP4_1024b423	numeric	2 unique values 0 missing
FCFP4_1024b925	numeric	2 unique values 0 missing
FCFP4_1024b478	numeric	2 unique values 0 missing
FCFP4_1024b501	numeric	2 unique values 0 missing
FCFP4_1024b524	numeric	2 unique values 0 missing
FCFP4_1024b686	numeric	2 unique values 0 missing
FCFP4_1024b720	numeric	2 unique values 0 missing
FCFP4_1024b843	numeric	2 unique values 0 missing
FCFP4_1024b459	numeric	2 unique values 0 missing
FCFP4_1024b768	numeric	2 unique values 0 missing
FCFP4_1024b908	numeric	2 unique values 0 missing
FCFP4_1024b135	numeric	2 unique values 0 missing
FCFP4_1024b877	numeric	2 unique values 0 missing
FCFP4_1024b365	numeric	2 unique values 0 missing
FCFP4_1024b246	numeric	2 unique values 0 missing
FCFP4_1024b965	numeric	2 unique values 0 missing
FCFP4_1024b2	numeric	2 unique values 0 missing
FCFP4_1024b829	numeric	2 unique values 0 missing
FCFP4_1024b152	numeric	2 unique values 0 missing
FCFP4_1024b297	numeric	2 unique values 0 missing
FCFP4_1024b957	numeric	2 unique values 0 missing
FCFP4_1024b69	numeric	2 unique values 0 missing
FCFP4_1024b108	numeric	2 unique values 0 missing
FCFP4_1024b49	numeric	2 unique values 0 missing
FCFP4_1024b693	numeric	2 unique values 0 missing
FCFP4_1024b947	numeric	2 unique values 0 missing
FCFP4_1024b557	numeric	2 unique values 0 missing
FCFP4_1024b208	numeric	2 unique values 0 missing
FCFP4_1024b942	numeric	2 unique values 0 missing
FCFP4_1024b178	numeric	2 unique values 0 missing
FCFP4_1024b6	numeric	2 unique values 0 missing
FCFP4_1024b661	numeric	2 unique values 0 missing
FCFP4_1024b870	numeric	2 unique values 0 missing
FCFP4_1024b970	numeric	2 unique values 0 missing
FCFP4_1024b326	numeric	2 unique values 0 missing
FCFP4_1024b309	numeric	2 unique values 0 missing
FCFP4_1024b280	numeric	2 unique values 0 missing
FCFP4_1024b8	numeric	2 unique values 0 missing
FCFP4_1024b289	numeric	2 unique values 0 missing
FCFP4_1024b325	numeric	2 unique values 0 missing
FCFP4_1024b54	numeric	2 unique values 0 missing
FCFP4_1024b975	numeric	2 unique values 0 missing
FCFP4_1024b640	numeric	2 unique values 0 missing
FCFP4_1024b364	numeric	2 unique values 0 missing
FCFP4_1024b453	numeric	2 unique values 0 missing
FCFP4_1024b541	numeric	2 unique values 0 missing
FCFP4_1024b1	numeric	1 unique values 0 missing
FCFP4_1024b100	numeric	1 unique values 0 missing
FCFP4_1024b1000	numeric	2 unique values 0 missing
FCFP4_1024b1001	numeric	1 unique values 0 missing
FCFP4_1024b1002	numeric	2 unique values 0 missing
FCFP4_1024b1003	numeric	1 unique values 0 missing
FCFP4_1024b1004	numeric	2 unique values 0 missing
FCFP4_1024b1005	numeric	1 unique values 0 missing
FCFP4_1024b1006	numeric	2 unique values 0 missing
FCFP4_1024b1007	numeric	2 unique values 0 missing
FCFP4_1024b1008	numeric	1 unique values 0 missing
FCFP4_1024b1009	numeric	2 unique values 0 missing
FCFP4_1024b101	numeric	1 unique values 0 missing
FCFP4_1024b1011	numeric	1 unique values 0 missing
FCFP4_1024b1012	numeric	1 unique values 0 missing
FCFP4_1024b1013	numeric	2 unique values 0 missing
FCFP4_1024b1014	numeric	1 unique values 0 missing
FCFP4_1024b1015	numeric	1 unique values 0 missing
FCFP4_1024b1016	numeric	1 unique values 0 missing
FCFP4_1024b1017	numeric	1 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

218

Number of instances (rows) of the dataset.

NumberOfFeatures

104

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

103

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

Second quartile (Median) of kurtosis among attributes of the numeric type.

Dimensionality

0.48

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2MeansOfNumericAtts

0.16

Second quartile (Median) of means among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MeanSkewnessOfNumericAtts

2.51

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

0.32

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

1.73

Second quartile (Median) of skewness among attributes of the numeric type.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.37

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.02

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

218

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.4

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

4.63

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

99.04

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

0.29

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinSkewnessOfNumericAtts

-1.21

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.96

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

2.32

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

14.76

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.18

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.45

Third quartile of standard deviation of attributes of the numeric type.

MaxStdDevOfNumericAtts

0.82

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.08

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanKurtosisOfNumericAtts

16.16

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.91

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

0.24

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.26

First quartile of standard deviation of attributes of the numeric type.

AutoCorrelation

0.53

Average class difference between consecutive instances.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Show all 62 properties